NP-MRD: Showing NP-Card for n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid (NP0233405)

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Record Information

Version

2.0

Created at

2022-09-06 14:59:31 UTC

Updated at

2022-09-06 14:59:31 UTC

NP-MRD ID

NP0233405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid

Description

N-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid is found in Toddalia asiatica. Based on a literature review very few articles have been published on N-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216592D          

 29 30  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
   -5.2207   -2.5858   -3.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354   -2.1330   -1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -1.7731   -1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -1.8527   -2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -1.4930   -2.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -1.6109   -3.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -1.0412   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -0.6962   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -0.1142   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.1474   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.2343   -1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    0.7202    0.6563 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    0.9835    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -0.0254    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    0.1390    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669    1.5667    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5362    2.4174    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991    2.3827    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -0.9758   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.5431    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -1.6305    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -1.3324   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -1.2419    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.1085    0.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6298   -0.2574    1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    1.2642    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473    2.2864    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    1.6988   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363    1.3644    1.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945   -3.3556   -3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332   -1.7825   -3.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1817   -3.0999   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -2.2042   -3.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -1.3917   -3.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.9572   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    0.2137    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -1.2247   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698    0.9181   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759   -1.0545    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    0.1209    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330   -0.4330    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108   -0.2818    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    1.9382    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    1.6734    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    2.1317    2.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    3.4681    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385    2.7209    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    3.0774    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -1.3070    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -2.5361    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -1.8637    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -1.2258    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -2.1812    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327   -0.0881   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453   -1.1970    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912    3.2700    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    2.4000    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793    1.9457    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    1.8105   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    2.7270   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.0898   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    1.3574    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
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 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
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 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 22  3  1  0
 18 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
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 16 43  1  0
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 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
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 23 53  1  0
 24 54  1  6
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
M  END


  Mrv1652309062216592D          

 29 30  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C=CC(O)=NC2CCCCC2)C(OC)=C1CC(O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO6/c1-22(2,27)19(25)12-16-18(28-3)13-17(24)15(21(16)29-4)10-11-20(26)23-14-8-6-5-7-9-14/h10-11,13-14,19,24-25,27H,5-9,12H2,1-4H3,(H,23,26)

> <INCHI_KEY>
LPYWPLVBVKPZIA-UHFFFAOYSA-N

> <FORMULA>
C22H33NO6

> <MOLECULAR_WEIGHT>
407.507

> <EXACT_MASS>
407.230787787

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.52818827649518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid

> <JCHEM_LOGP>
2.7284510046387633

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.659207218062004

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.124545832921018

> <JCHEM_PKA_STRONGEST_BASIC>
6.066837202115802

> <JCHEM_POLAR_SURFACE_AREA>
111.74000000000001

> <JCHEM_REFRACTIVITY>
112.81239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.668 -14.630   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.770  -3.286   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.770  -5.954   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    7   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19    3   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
N-Cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidate	Generator

Chemical Formula

C₂₂H₃₃NO₆

Average Mass

407.5070 Da

Monoisotopic Mass

407.23079 Da

IUPAC Name

N-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid

Traditional Name

N-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C=CC(O)=NC2CCCCC2)C(OC)=C1CC(O)C(C)(C)O

InChI Identifier

InChI=1S/C22H33NO6/c1-22(2,27)19(25)12-16-18(28-3)13-17(24)15(21(16)29-4)10-11-20(26)23-14-8-6-5-7-9-14/h10-11,13-14,19,24-25,27H,5-9,12H2,1-4H3,(H,23,26)

InChI Key

LPYWPLVBVKPZIA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Toddalia asiatica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Secondary carboxylic acid amide
Secondary alcohol
1,2-diol
Carboxamide group
Carboxylic acid derivative
Ether
Organic oxide
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.73	ChemAxon
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	6.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	111.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.81 m³·mol⁻¹	ChemAxon
Polarizability	45.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162973513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid (NP0233405)

MOL for NP0233405 (n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid)

3D MOL for NP0233405 (n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid)

3D SDF for NP0233405 (n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid)

3D-SDF for NP0233405 (n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid)

PDB for NP0233405 (n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid)

3D PDB for NP0233405 (n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid)

SMILES for NP0233405 (n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid)

INCHI for NP0233405 (n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid)

Structure for NP0233405 (n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid)

3D Structure for NP0233405 (n-cyclohexyl-3-[3-(2,3-dihydroxy-3-methylbutyl)-6-hydroxy-2,4-dimethoxyphenyl]prop-2-enimidic acid)